1-methyl-1-(1-methylpyrrolidin-3-yl)-3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase编号: 500451
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: c1(NC(=O)N(C2CN(CC2)C)C)sc(nn1)CCN1CCOCC1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1nnc(s1)CCN1CCOCC1)C
• InChI: InChI=1S/C15H26N6O2S/c1-19-5-3-12(11-19)20(2)15(22)16-14-18-17-13(24-14)4-6-21-7-9-23-10-8-21/h12H,3-11H2,1-2H3,(H,16,18,22)
• InChIKey: WQELVZWRSOGYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(1-methylpyrrolidin-3-yl)-3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC传统名: 1-methyl-1-(1-methylpyrrolidin-3-yl)-3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}urea
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-N'-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.294354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3016613
• LogD (pH = 7.4): -1.0644894
• Log P: -0.21601924
• 摩尔折射率: 96.4249 cm^3
• 极化性: 35.810947 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.28
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5